N-[5-chloro-2-methyl-6-(triazol-2-yl)-3-pyridinyl]-1-[7-(3-hydroxyazetidin-1-yl)thieno[2,3-c]pyridin-4-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide

C23H17ClF3N9O2S — CID 134609796

IUPACN-[5-chloro-2-methyl-6-(triazol-2-yl)-3-pyridinyl]-1-[7-(3-hydroxyazetidin-1-yl)thieno[2,3-c]pyridin-4-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCc1nc(-n2nccn2)c(Cl)cc1NC(=O)c1cnn(-c2cnc(N3CC(O)C3)c3sccc23)c1C(F)(F)F
InChIInChI=1S/C23H17ClF3N9O2S/c1-11-16(6-15(24)20(32-11)36-29-3-4-30-36)33-22(38)14-7-31-35(19(14)23(25,26)27)17-8-28-21(34-9-12(37)10-34)18-13(17)2-5-39-18/h2-8,12,37H,9-10H2,1H3,(H,33,38)
InChIKeyTXAJIRZWYRXICU-UHFFFAOYSA-N
MW575.96 g/mol
LogP3.87
Rot. Bonds5

About N-[5-chloro-2-methyl-6-(triazol-2-yl)-3-pyridinyl]-1-[7-(3-hydroxyazetidin-1-yl)thieno[2,3-c]pyridin-4-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide

N-[5-chloro-2-methyl-6-(triazol-2-yl)-3-pyridinyl]-1-[7-(3-hydroxyazetidin-1-yl)thieno[2,3-c]pyridin-4-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 134609796) has the molecular formula C23H17ClF3N9O2S and a molecular weight of 575.96 g/mol. Its IUPAC name is N-[5-chloro-2-methyl-6-(triazol-2-yl)-3-pyridinyl]-1-[7-(3-hydroxyazetidin-1-yl)thieno[2,3-c]pyridin-4-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[5-chloro-2-methyl-6-(triazol-2-yl)-3-pyridinyl]-1-[7-(3-hydroxyazetidin-1-yl)thieno[2,3-c]pyridin-4-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID134609796
Molecular FormulaC23H17ClF3N9O2S
Molecular Weight575.96 g/mol
Exact Mass575.09
IUPAC NameN-[5-chloro-2-methyl-6-(triazol-2-yl)-3-pyridinyl]-1-[7-(3-hydroxyazetidin-1-yl)thieno[2,3-c]pyridin-4-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCc1nc(-n2nccn2)c(Cl)cc1NC(=O)c1cnn(-c2cnc(N3CC(O)C3)c3sccc23)c1C(F)(F)F
InChIInChI=1S/C23H17ClF3N9O2S/c1-11-16(6-15(24)20(32-11)36-29-3-4-30-36)33-22(38)14-7-31-35(19(14)23(25,26)27)17-8-28-21(34-9-12(37)10-34)18-13(17)2-5-39-18/h2-8,12,37H,9-10H2,1H3,(H,33,38)
InChIKeyTXAJIRZWYRXICU-UHFFFAOYSA-N
XLogP3.87
TPSA126.88 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.96
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze N-[5-chloro-2-methyl-6-(triazol-2-yl)-3-pyridinyl]-1-[7-(3-hydroxyazetidin-1-yl)thieno[2,3-c]pyridin-4-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-2-methyl-6-(triazol-2-yl)-3-pyridinyl]-1-[7-(3-hydroxyazetidin-1-yl)thieno[2,3-c]pyridin-4-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of N-[5-chloro-2-methyl-6-(triazol-2-yl)-3-pyridinyl]-1-[7-(3-hydroxyazetidin-1-yl)thieno[2,3-c]pyridin-4-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide (CID 134609796) is N-[5-chloro-2-methyl-6-(triazol-2-yl)-3-pyridinyl]-1-[7-(3-hydroxyazetidin-1-yl)thieno[2,3-c]pyridin-4-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-[5-chloro-2-methyl-6-(triazol-2-yl)-3-pyridinyl]-1-[7-(3-hydroxyazetidin-1-yl)thieno[2,3-c]pyridin-4-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for N-[5-chloro-2-methyl-6-(triazol-2-yl)-3-pyridinyl]-1-[7-(3-hydroxyazetidin-1-yl)thieno[2,3-c]pyridin-4-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide is Cc1nc(-n2nccn2)c(Cl)cc1NC(=O)c1cnn(-c2cnc(N3CC(O)C3)c3sccc23)c1C(F)(F)F.
What is the InChIKey of N-[5-chloro-2-methyl-6-(triazol-2-yl)-3-pyridinyl]-1-[7-(3-hydroxyazetidin-1-yl)thieno[2,3-c]pyridin-4-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is TXAJIRZWYRXICU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClF3N9O2S/c1-11-16(6-15(24)20(32-11)36-29-3-4-30-36)33-22(38)14-7-31-35(19(14)23(25,26)27)17-8-28-21(34-9-12(37)10-34)18-13(17)2-5-39-18/h2-8,12,37H,9-10H2,1H3,(H,33,38).
What are the key properties of N-[5-chloro-2-methyl-6-(triazol-2-yl)-3-pyridinyl]-1-[7-(3-hydroxyazetidin-1-yl)thieno[2,3-c]pyridin-4-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide?
N-[5-chloro-2-methyl-6-(triazol-2-yl)-3-pyridinyl]-1-[7-(3-hydroxyazetidin-1-yl)thieno[2,3-c]pyridin-4-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 575.96 g/mol, XLogP of 3.87, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-2-methyl-6-(triazol-2-yl)-3-pyridinyl]-1-[7-(3-hydroxyazetidin-1-yl)thieno[2,3-c]pyridin-4-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 134609796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).